[Pw_forum] fermi energy shift for different kmesh

Yue-Wen Fang yuewen.fang at gmail.com
Wed Jun 12 09:38:43 CEST 2013

i have two urgent problems.
One is that, when i make scf calculation of LAO/STO superlattice for
different kmesh, they got different fermi levers as well as the total
below is some results.
12*8*1 TOTEN = -348.979566 eV E-fermi : 4.7215
12*8*2 TOTEN = -348.98343746 eV E-fermi : 4.7500
12*8*4 TOTEN = -347.52711583 eV E-fermi : 7.3118
it's very strange they are so different, so i cannot belive in them.

The other question is that, after scf calculation on 12*8*2, i make a dos
calculation, and find that the fermi energy is shifted from 4.7500 in scf
to 7.4184 in dos. i also ploted the density of state in scf and dos
calculation, former states insulator and latter is a metal phase. so

Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
East China Normal University <http://www.ecnu.edu.cn/english/>
I will persist until I succeed!
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